methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate

C15H21NO3 — CID 164889797

IUPACmethyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate
SMILESCOC(=O)C[C@]12CCC(=O)[C@H]1[C@](C)(C#N)[C@H](C)CC2
InChIInChI=1S/C15H21NO3/c1-10-4-6-15(8-12(18)19-3)7-5-11(17)13(15)14(10,2)9-16/h10,13H,4-8H2,1-3H3/t10-,13+,14-,15+/m1/s1
InChIKeyBZTRURKNJFXZIS-KAOXEZKKSA-N
MW263.34 g/mol
LogP2.47
Rot. Bonds2

About methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate

methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate (PubChem CID 164889797) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate
PubChem CID164889797
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate
SMILESCOC(=O)C[C@]12CCC(=O)[C@H]1[C@](C)(C#N)[C@H](C)CC2
InChIInChI=1S/C15H21NO3/c1-10-4-6-15(8-12(18)19-3)7-5-11(17)13(15)14(10,2)9-16/h10,13H,4-8H2,1-3H3/t10-,13+,14-,15+/m1/s1
InChIKeyBZTRURKNJFXZIS-KAOXEZKKSA-N
XLogP2.47
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate with MolForge

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Related Compounds

methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-15-acetyl-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 145975064
methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate
CID 146260774
methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate
CID 10987512
methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate
CID 134965942
ethyl (3aR,4R,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 135021498
ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 135041379
ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate
CID 135067263
(9R,15R)-Methyl 3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethylperhydrocyclopenta[a]phenanthrene-13-carboxylate
CID 139072090
methyl 2-((3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxooctahydro-3aH-inden-3a-yl)acetate
CID 164889843
ethyl 2-[(1R,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2,7-dioxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate
CID 361479
Ethyl 2-[7a-(2-cyanoethyl)-5-methyl-2,7-dioxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate
CID 494462
Methyl (3aS,4S,7aS)-octahydro-7a-methyl-1,5-dioxo-1H-indene-4-propanoate
CID 10658459

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate?
The IUPAC name of methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate (CID 164889797) is methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate is COC(=O)C[C@]12CCC(=O)[C@H]1[C@](C)(C#N)[C@H](C)CC2.
What is the InChIKey of methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate?
The InChIKey is BZTRURKNJFXZIS-KAOXEZKKSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-4-6-15(8-12(18)19-3)7-5-11(17)13(15)14(10,2)9-16/h10,13H,4-8H2,1-3H3/t10-,13+,14-,15+/m1/s1.
What are the key properties of methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate?
methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate has a molecular weight of 263.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate is sourced from PubChem (CID 164889797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).